GENERAL INFO

Title: 000024578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -735.414641655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6381 -2.0188 0.1343 2.6033

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0739 -104.2786 -102.3600 -13.4445 4.5857 1.5748

JOB |

Energies

Energy Value Units
SCF Done: -735.414627015 Eh
Zero-point correction 0.351125 Eh
Thermal correction to Energy 0.372910 Eh
Thermal correction to Enthalpy 0.373854 Eh
Thermal correction to Gibbs Free Energy 0.294435 Eh
Sum of electronic and zero-point Energies -735.063502 Eh
Sum of electronic and thermal Energies -735.041717 Eh
Sum of electronic and thermal Enthalpies -735.040773 Eh
Sum of electronic and thermal Free Energies -735.120192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6152 2.0364 -0.1487 2.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4061 -104.8955 -102.6501 13.5313 -3.8002 2.1476

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